benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C30H24BrF2N3O2 — CID 59610443

IUPACbenzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C30H24BrF2N3O2/c31-20-7-9-22-21-8-6-19(12-23(21)30(32,33)24(22)13-20)25-15-34-27(35-25)26-14-29(10-11-29)17-36(26)28(37)38-16-18-4-2-1-3-5-18/h1-9,12-13,15,26H,10-11,14,16-17H2,(H,34,35)/t26-/m0/s1
InChIKeyHTUJXNNBCXWTGU-SANMLTNESA-N
MW576.44 g/mol
LogP7.82
Rot. Bonds4

About benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 59610443) has the molecular formula C30H24BrF2N3O2 and a molecular weight of 576.44 g/mol. Its IUPAC name is benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID59610443
Molecular FormulaC30H24BrF2N3O2
Molecular Weight576.44 g/mol
Exact Mass575.10
IUPAC Namebenzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C30H24BrF2N3O2/c31-20-7-9-22-21-8-6-19(12-23(21)30(32,33)24(22)13-20)25-15-34-27(35-25)26-14-29(10-11-29)17-36(26)28(37)38-16-18-4-2-1-3-5-18/h1-9,12-13,15,26H,10-11,14,16-17H2,(H,34,35)/t26-/m0/s1
InChIKeyHTUJXNNBCXWTGU-SANMLTNESA-N
XLogP7.82
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.44
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 59610443) is benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is O=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.
What is the InChIKey of benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is HTUJXNNBCXWTGU-SANMLTNESA-N. The full InChI is InChI=1S/C30H24BrF2N3O2/c31-20-7-9-22-21-8-6-19(12-23(21)30(32,33)24(22)13-20)25-15-34-27(35-25)26-14-29(10-11-29)17-36(26)28(37)38-16-18-4-2-1-3-5-18/h1-9,12-13,15,26H,10-11,14,16-17H2,(H,34,35)/t26-/m0/s1.
What are the key properties of benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 576.44 g/mol, XLogP of 7.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 59610443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).